Table 3.
Free energy contributions (kJ/mol) of hMAO-A and hMAO-B pocket residues.
| Residue | MAO-A vs. M31 | MAO-B vs. M31 | MAO-A vs. M32 | MAO-B vs. M32 | |
|---|---|---|---|---|---|
| MAO-A | MAO-B | Total Energy | Total Energy | Total Energy | Total Energy |
| Tyr69 | Tyr60 | −1.4631 ± 0.0443 | −3.5967 ± 0.0614 | −2.7071 ± 0.0511 | −3.0942 ± 0.0708 |
| Ala111 | Pro102 | 0.3332 ± 0.0714 | 0.8449 ± 0.1369 | 0.5828 ± 0.0985 | −0.0127 ± 0.0890 |
| Phe112 | Phe103 | −0.3019 ± 0.0205 | 0.4229 ± 0.0305 | −0.1243 ± 0.0153 | 0.0942 ± 0.0165 |
| Pro113 | Pro104 | −0.0764 ± 0.0091 | −0.0264 ± 0.0079 | 0.0414 ± 0.0055 | −0.0514 ± 0.0163 |
| Trp128 | Trp119 | −0.0145 ± 0.0064 | −0.0097 ± 0.0097 | 0.0893 ± 0.0033 | −0.1936 ± 0.0077 |
| Phe173 | Leu164 | −0.0364 ± 0.0108 | −0.6217 ± 0.0187 | −0.0662 ± 0.0114 | −0.4042 ± 0.0134 |
| Leu176 | Leu167 | −0.0701 ± 0.0213 | −0.0436 ± 0.0256 | 0.1918 ± 0.0137 | −0.2503 ± 0.0171 |
| Phe177 | Phe168 | −0.1931 ± 0.0494 | −0.4662 ± 0.026 | 0.6680 ± 0.0293 | −0.5791 ± 0.0819 |
| Ile180 | Leu171 | −5.3303 ± 0.1123 | −6.2815 ± 0.1427 | −2.4365 ± 0.2223 | −7.2863 ± 0.1543 |
| Asn181 | Cys172 | −4.1478 ± 0.2633 | 0.2993 ± 0.124 | 0.8583 ± 0.2391 | −2.5912 ± 0.1582 |
| Tyr197 | Tyr188 | 1.1053 ± 0.0829 | 1.7647 ± 0.076 | −4.1025 ± 0.1387 | 0.1502 ± 0.0949 |
| Ile207 | Ile198 | −3.9048 ± 0.1647 | −0.9873 ± 0.1489 | −3.1187 ± 0.1347 | −1.9079 ± 0.1410 |
| Phe208 | Ile199 | −6.1625 ± 0.2403 | −1.1994 ± 0.2342 | −2.2755 ± 0.2184 | 0.0638 ± 0.1966 |
| Gln215 | Gln206 | −7.5319 ± 0.236 | −1.7379 ± 0.2144 | −3.3143 ± 0.2539 | −1.3530 ± 0.2173 |
| Cys323 | Thr314 | −0.5525 ± 0.0492 | −2.5552 ± 0.0515 | −0.4392 ± 0.0685 | −2.3485 ± 0.0513 |
| Ile325 | Ile316 | −1.7599 ± 0.0637 | −3.1339 ± 0.0787 | −1.6549 ± 0.0398 | −4.0400 ± 0.0843 |
| Ile335 | Tyr326 | −4.5914 ± 0.1095 | −4.8286 ± 0.25 | −4.2492 ± 0.1381 | −5.9530 ± 0.1767 |
| Thr336 | Thr327 | −0.4413 ± 0.0476 | −0.3823 ± 0.0269 | −0.0784 ± 0.0246 | −0.5360 ± 0.0223 |
| Leu337 | Leu328 | −3.0775 ± 0.0836 | −1.0562 ± 0.026 | −2.2824 ± 0.0758 | −1.1358 ± 0.0269 |
| Met350 | Met341 | −0.168 ± 0.0143 | −0.438 ± 0.0118 | −0.6131 ± 0.0173 | −0.3265 ± 0.0107 |
| Phe352 | Phe343 | −0.501 ± 0.0391 | −2.0697 ± 0.1135 | −1.2125 ± 0.0482 | −2.5305 ± 0.0643 |
| Tyr407 | Tyr398 | −5.3629 ± 0.1462 | −6.0795 ± 0.1569 | −7.7790 ± 0.1624 | −8.5574 ± 0.1847 |
| Tyr444 | Tyr435 | −3.919 ± 0.2074 | −2.1508 ± 0.1615 | −7.4496 ± 0.1530 | −1.9394 ± 0.1860 |